5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-3-[2-(trifluoromethyl)-3H-indol-6-yl]triazolo[4,5-d]pyrimidine

C23H22F3N9 — CID 158027321

IUPAC5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-3-[2-(trifluoromethyl)-3H-indol-6-yl]triazolo[4,5-d]pyrimidine
SMILESCN1CCC(n2cc(Cc3ncc4nnn(-c5ccc6c(c5)N=C(C(F)(F)F)C6)c4n3)cn2)CC1
InChIInChI=1S/C23H22F3N9/c1-33-6-4-16(5-7-33)34-13-14(11-28-34)8-21-27-12-19-22(30-21)35(32-31-19)17-3-2-15-9-20(23(24,25)26)29-18(15)10-17/h2-3,10-13,16H,4-9H2,1H3
InChIKeyFGTHSVJJJIVYLR-UHFFFAOYSA-N
MW481.49 g/mol
LogP3.46
Rot. Bonds4

About 5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-3-[2-(trifluoromethyl)-3H-indol-6-yl]triazolo[4,5-d]pyrimidine

5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-3-[2-(trifluoromethyl)-3H-indol-6-yl]triazolo[4,5-d]pyrimidine (PubChem CID 158027321) has the molecular formula C23H22F3N9 and a molecular weight of 481.49 g/mol. Its IUPAC name is 5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-3-[2-(trifluoromethyl)-3H-indol-6-yl]triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-3-[2-(trifluoromethyl)-3H-indol-6-yl]triazolo[4,5-d]pyrimidine
PubChem CID158027321
Molecular FormulaC23H22F3N9
Molecular Weight481.49 g/mol
Exact Mass481.20
IUPAC Name5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-3-[2-(trifluoromethyl)-3H-indol-6-yl]triazolo[4,5-d]pyrimidine
SMILESCN1CCC(n2cc(Cc3ncc4nnn(-c5ccc6c(c5)N=C(C(F)(F)F)C6)c4n3)cn2)CC1
InChIInChI=1S/C23H22F3N9/c1-33-6-4-16(5-7-33)34-13-14(11-28-34)8-21-27-12-19-22(30-21)35(32-31-19)17-3-2-15-9-20(23(24,25)26)29-18(15)10-17/h2-3,10-13,16H,4-9H2,1H3
InChIKeyFGTHSVJJJIVYLR-UHFFFAOYSA-N
XLogP3.46
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.49
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-(4-ethoxyphenyl)-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine
CID 152943522
4-[2-[4-[5-[(1-methylpyrazol-4-yl)methyl]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]ethyl]morpholine
CID 158742604
3-(4-ethoxyphenyl)-5-[[1-(3-methylbutyl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine
CID 161476016
1-(1-methylpiperidin-4-yl)pyrazole-4-thiol
CID 149139949
3-(2,3-dihydro-1H-inden-5-yl)-5-methyltriazolo[4,5-d]pyrimidine
CID 143261620
3-(4-ethoxyphenyl)-N-(1-piperidin-4-ylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 71667042
3-(5-methoxy-2-pyridinyl)-5-[[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine
CID 160579566
4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-8-(trifluoromethyl)quinoline
CID 171679495
ethane;2-methyl-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine
CID 170639587
tert-butyl (3R)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate
CID 162046614
4-(4-bromopyrazol-1-yl)-1-methylpiperidine
CID 59599418
N-cyclopentyl-3-(2-methylisoindol-5-yl)triazolo[4,5-d]pyrimidin-5-amine;methanol
CID 144695350

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-3-[2-(trifluoromethyl)-3H-indol-6-yl]triazolo[4,5-d]pyrimidine?
The IUPAC name of 5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-3-[2-(trifluoromethyl)-3H-indol-6-yl]triazolo[4,5-d]pyrimidine (CID 158027321) is 5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-3-[2-(trifluoromethyl)-3H-indol-6-yl]triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-3-[2-(trifluoromethyl)-3H-indol-6-yl]triazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-3-[2-(trifluoromethyl)-3H-indol-6-yl]triazolo[4,5-d]pyrimidine is CN1CCC(n2cc(Cc3ncc4nnn(-c5ccc6c(c5)N=C(C(F)(F)F)C6)c4n3)cn2)CC1.
What is the InChIKey of 5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-3-[2-(trifluoromethyl)-3H-indol-6-yl]triazolo[4,5-d]pyrimidine?
The InChIKey is FGTHSVJJJIVYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N9/c1-33-6-4-16(5-7-33)34-13-14(11-28-34)8-21-27-12-19-22(30-21)35(32-31-19)17-3-2-15-9-20(23(24,25)26)29-18(15)10-17/h2-3,10-13,16H,4-9H2,1H3.
What are the key properties of 5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-3-[2-(trifluoromethyl)-3H-indol-6-yl]triazolo[4,5-d]pyrimidine?
5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-3-[2-(trifluoromethyl)-3H-indol-6-yl]triazolo[4,5-d]pyrimidine has a molecular weight of 481.49 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-3-[2-(trifluoromethyl)-3H-indol-6-yl]triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 158027321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).